data_27830 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N Chemical Shift Assignment of complex of MarH with L-Trp ; _BMRB_accession_number 27830 _BMRB_flat_file_name bmr27830.str _Entry_type original _Submission_date 2019-03-07 _Accession_date 2019-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Bin . . 2 Ma Xiaofang . . 3 Hu Kaifeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 412 "13C chemical shifts" 391 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-22 update BMRB 'update entry citation' 2019-04-11 original author 'original release' stop_ _Original_release_date 2019-03-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of the mechanism of beta-methyl epimerization by enzyme MarH ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31681917 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Bin . . 2 Hou Yan . . 3 Wang Xiaozheng . . 4 Ma Xiaofang . . 5 Fang Shiqi . . 6 Huang Tao . . 7 Chen Yanli . . 8 Bai Zhiqiang . . 9 Lin Shuangjun . . 10 Zhang Rundong . . 11 Hu Kaifeng . . stop_ _Journal_abbreviation 'Org. Biomol. Chem.' _Journal_name_full 'Organic & biomolecular chemistry' _Journal_volume 17 _Journal_issue 44 _Journal_ISSN 1477-0539 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9605 _Page_last 9614 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex of MarH with L-Trp' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MarH $MarH L-Tryptophan $entity_TRP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MarH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MarH _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GSRPADPEIVEGLPIPLAVA GHHQPAPFYLTADMFGGLPV QLAGGELSTLVGKPVAAPHT HPVDELYLLVSPNKGGARIE VQLDGRRHELLSPAVMRIPA GSEHCFLTLEAEVGSYCFGI LLGDRL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 GLY 2 5 SER 3 6 ARG 4 7 PRO 5 8 ALA 6 9 ASP 7 10 PRO 8 11 GLU 9 12 ILE 10 13 VAL 11 14 GLU 12 15 GLY 13 16 LEU 14 17 PRO 15 18 ILE 16 19 PRO 17 20 LEU 18 21 ALA 19 22 VAL 20 23 ALA 21 24 GLY 22 25 HIS 23 26 HIS 24 27 GLN 25 28 PRO 26 29 ALA 27 30 PRO 28 31 PHE 29 32 TYR 30 33 LEU 31 34 THR 32 35 ALA 33 36 ASP 34 37 MET 35 38 PHE 36 39 GLY 37 40 GLY 38 41 LEU 39 42 PRO 40 43 VAL 41 44 GLN 42 45 LEU 43 46 ALA 44 47 GLY 45 48 GLY 46 49 GLU 47 50 LEU 48 51 SER 49 52 THR 50 53 LEU 51 54 VAL 52 55 GLY 53 56 LYS 54 57 PRO 55 58 VAL 56 59 ALA 57 60 ALA 58 61 PRO 59 62 HIS 60 63 THR 61 64 HIS 62 65 PRO 63 66 VAL 64 67 ASP 65 68 GLU 66 69 LEU 67 70 TYR 68 71 LEU 69 72 LEU 70 73 VAL 71 74 SER 72 75 PRO 73 76 ASN 74 77 LYS 75 78 GLY 76 79 GLY 77 80 ALA 78 81 ARG 79 82 ILE 80 83 GLU 81 84 VAL 82 85 GLN 83 86 LEU 84 87 ASP 85 88 GLY 86 89 ARG 87 90 ARG 88 91 HIS 89 92 GLU 90 93 LEU 91 94 LEU 92 95 SER 93 96 PRO 94 97 ALA 95 98 VAL 96 99 MET 97 100 ARG 98 101 ILE 99 102 PRO 100 103 ALA 101 104 GLY 102 105 SER 103 106 GLU 104 107 HIS 105 108 CYS 106 109 PHE 107 110 LEU 108 111 THR 109 112 LEU 110 113 GLU 111 114 ALA 112 115 GLU 113 116 VAL 114 117 GLY 115 118 SER 116 119 TYR 117 120 CYS 118 121 PHE 119 122 GLY 120 123 ILE 121 124 LEU 122 125 LEU 123 126 GLY 124 127 ASP 125 128 ARG 126 129 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_TRP _Saveframe_category ligand _Mol_type "non-polymer (L-PEPTIDE LINKING)" _Name_common "entity_TRP (TRYPTOPHAN)" _BMRB_code TRP _PDB_code TRP _Molecular_mass 204.225 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? NE1 NE1 N . 0 . ? CE2 CE2 C . 0 . ? CE3 CE3 C . 0 . ? CZ2 CZ2 C . 0 . ? CZ3 CZ3 C . 0 . ? CH2 CH2 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HE1 HE1 H . 0 . ? HE3 HE3 H . 0 . ? HZ2 HZ2 H . 0 . ? HZ3 HZ3 H . 0 . ? HH2 HH2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 NE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 CE3 ? ? SING NE1 CE2 ? ? SING NE1 HE1 ? ? SING CE2 CZ2 ? ? DOUB CE3 CZ3 ? ? SING CE3 HE3 ? ? DOUB CZ2 CH2 ? ? SING CZ2 HZ2 ? ? SING CZ3 CH2 ? ? SING CZ3 HZ3 ? ? SING CH2 HH2 ? ? SING OXT HXT ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MarH Streptomyces 1883 Bacteria . Streptomyces . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MarH 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MarH 0.65 mM 0.5 0.8 '[U-100% 13C; U-100% 15N]' L-Tryptophan 2 mM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal indirect . . . 1 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY $NMRPipe $AutoAssign $X-PLOR_NIH stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MarH _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 3 ARG H H 8.461 0.026 1 2 6 3 ARG HA H 4.697 0.005 1 3 6 3 ARG HB2 H 1.760 0.012 2 4 6 3 ARG HB3 H 1.842 0.010 2 5 6 3 ARG HG2 H 1.680 0.016 2 6 6 3 ARG HD2 H 3.212 0.009 2 7 6 3 ARG CA C 54.057 0.091 1 8 6 3 ARG CB C 30.499 0.091 1 9 6 3 ARG CG C 26.890 0.089 1 10 6 3 ARG CD C 43.518 0.070 1 11 6 3 ARG N N 123.674 0.026 1 12 7 4 PRO HA H 4.421 0.007 1 13 7 4 PRO HB2 H 1.948 0.009 2 14 7 4 PRO HB3 H 2.369 0.010 2 15 7 4 PRO HG2 H 2.054 0.007 2 16 7 4 PRO HG3 H 2.033 0.009 2 17 7 4 PRO HD2 H 3.841 0.036 2 18 7 4 PRO HD3 H 3.643 0.036 2 19 7 4 PRO C C 176.193 0.000 1 20 7 4 PRO CA C 63.184 0.108 1 21 7 4 PRO CB C 32.253 0.079 1 22 7 4 PRO CG C 27.527 0.080 1 23 7 4 PRO CD C 50.778 0.091 1 24 8 5 ALA H H 8.484 0.011 1 25 8 5 ALA HA H 4.265 0.009 1 26 8 5 ALA HB H 1.374 0.010 1 27 8 5 ALA C C 175.867 0.015 1 28 8 5 ALA CA C 52.419 0.098 1 29 8 5 ALA CB C 19.375 0.151 1 30 8 5 ALA N N 124.624 0.019 1 31 9 6 ASP H H 8.258 0.096 1 32 9 6 ASP HA H 4.867 0.007 1 33 9 6 ASP HB2 H 2.755 0.007 2 34 9 6 ASP HB3 H 2.484 0.008 2 35 9 6 ASP C C 174.255 0.000 1 36 9 6 ASP CA C 52.652 0.086 1 37 9 6 ASP CB C 40.648 0.123 1 38 9 6 ASP N N 121.194 0.039 1 39 10 7 PRO HA H 4.360 0.002 1 40 10 7 PRO HB2 H 1.587 0.007 2 41 10 7 PRO HG2 H 1.768 0.004 2 42 10 7 PRO HG3 H 1.454 0.009 2 43 10 7 PRO HD2 H 3.565 0.003 2 44 10 7 PRO HD3 H 3.667 0.003 2 45 10 7 PRO C C 176.236 0.000 1 46 10 7 PRO CA C 62.177 0.045 1 47 10 7 PRO CB C 32.124 0.086 1 48 10 7 PRO CG C 26.995 0.101 1 49 10 7 PRO CD C 50.095 0.029 1 50 11 8 GLU H H 9.082 0.009 1 51 11 8 GLU HA H 4.489 0.007 1 52 11 8 GLU HB2 H 2.161 0.029 2 53 11 8 GLU HB3 H 2.159 0.041 2 54 11 8 GLU C C 174.091 0.000 1 55 11 8 GLU CA C 56.277 0.050 1 56 11 8 GLU CB C 30.883 0.112 1 57 11 8 GLU N N 123.979 0.070 1 58 12 9 ILE CA C 60.366 0.094 1 59 12 9 ILE CB C 42.567 0.089 1 60 13 10 VAL H H 9.396 0.006 1 61 13 10 VAL HA H 4.330 0.011 1 62 13 10 VAL HB H 2.077 0.011 1 63 13 10 VAL C C 174.884 0.000 1 64 13 10 VAL CA C 62.868 0.111 1 65 13 10 VAL CB C 33.545 0.094 1 66 13 10 VAL N N 128.725 0.036 1 67 14 11 GLU H H 8.573 0.009 1 68 14 11 GLU HA H 4.899 0.004 1 69 14 11 GLU HB2 H 2.104 0.078 2 70 14 11 GLU HB3 H 2.247 0.092 2 71 14 11 GLU HG2 H 2.312 0.029 2 72 14 11 GLU HG3 H 2.329 0.022 2 73 14 11 GLU C C 176.399 0.000 1 74 14 11 GLU CA C 55.152 0.091 1 75 14 11 GLU CB C 32.523 0.109 1 76 14 11 GLU CG C 37.307 0.087 1 77 14 11 GLU N N 124.606 0.038 1 78 15 12 GLY H H 8.758 0.006 1 79 15 12 GLY HA2 H 4.085 0.013 2 80 15 12 GLY HA3 H 3.783 0.011 2 81 15 12 GLY C C 173.896 0.000 1 82 15 12 GLY CA C 46.756 0.067 1 83 15 12 GLY N N 109.517 0.027 1 84 16 13 LEU H H 7.246 0.003 1 85 16 13 LEU HA H 4.177 0.006 1 86 16 13 LEU HB2 H 1.217 0.026 2 87 16 13 LEU HB3 H 1.565 0.013 2 88 16 13 LEU C C 174.410 0.000 1 89 16 13 LEU CA C 52.211 0.076 1 90 16 13 LEU CB C 44.226 0.087 1 91 16 13 LEU N N 117.904 0.016 1 92 17 14 PRO C C 174.781 0.000 1 93 17 14 PRO CA C 61.629 0.028 1 94 17 14 PRO CB C 34.728 0.000 1 95 18 15 ILE H H 9.549 0.002 1 96 18 15 ILE HA H 4.584 0.000 1 97 18 15 ILE CA C 57.987 0.294 1 98 18 15 ILE CB C 35.528 0.000 1 99 18 15 ILE N N 123.850 0.041 1 100 19 16 PRO HA H 5.055 0.003 1 101 19 16 PRO HB2 H 1.834 0.009 2 102 19 16 PRO HB3 H 1.971 0.013 2 103 19 16 PRO HG2 H 1.930 0.008 2 104 19 16 PRO HG3 H 2.252 0.048 2 105 19 16 PRO HD2 H 3.735 0.006 2 106 19 16 PRO HD3 H 4.011 0.005 2 107 19 16 PRO C C 177.239 0.000 1 108 19 16 PRO CA C 61.426 0.087 1 109 19 16 PRO CB C 31.568 0.088 1 110 19 16 PRO CG C 27.682 0.114 1 111 19 16 PRO CD C 50.674 0.102 1 112 20 17 LEU H H 8.949 0.011 1 113 20 17 LEU HA H 4.736 0.016 1 114 20 17 LEU HB2 H 1.465 0.002 2 115 20 17 LEU C C 175.707 0.000 1 116 20 17 LEU CA C 53.572 0.038 1 117 20 17 LEU CB C 44.279 0.059 1 118 20 17 LEU N N 127.124 0.048 1 119 21 18 ALA H H 8.378 0.005 1 120 21 18 ALA HA H 4.443 0.006 1 121 21 18 ALA HB H 1.296 0.004 1 122 21 18 ALA C C 177.253 0.000 1 123 21 18 ALA CA C 52.429 0.088 1 124 21 18 ALA CB C 18.504 0.178 1 125 21 18 ALA N N 126.095 0.041 1 126 22 19 VAL H H 8.151 0.005 1 127 22 19 VAL HA H 4.113 0.006 1 128 22 19 VAL C C 175.268 0.000 1 129 22 19 VAL CA C 60.925 0.034 1 130 22 19 VAL CB C 34.984 0.000 1 131 22 19 VAL CG1 C 23.666 0.000 2 132 22 19 VAL CG2 C 22.184 0.000 2 133 22 19 VAL N N 122.317 0.052 1 134 23 20 ALA H H 8.911 0.002 1 135 23 20 ALA HA H 4.172 0.000 1 136 23 20 ALA HB H 1.505 0.000 1 137 23 20 ALA CA C 54.508 0.024 1 138 23 20 ALA CB C 18.110 0.000 1 139 23 20 ALA N N 131.432 0.033 1 140 24 21 GLY C C 173.730 0.000 1 141 24 21 GLY CA C 45.844 0.008 1 142 25 22 HIS H H 8.164 0.003 1 143 25 22 HIS C C 175.780 0.000 1 144 25 22 HIS CA C 56.335 0.089 1 145 25 22 HIS CB C 28.016 0.068 1 146 25 22 HIS N N 119.840 0.047 1 147 26 23 HIS H H 7.820 0.004 1 148 26 23 HIS C C 175.305 0.000 1 149 26 23 HIS CA C 58.430 0.030 1 150 26 23 HIS CB C 30.639 0.000 1 151 26 23 HIS N N 123.774 0.068 1 152 27 24 GLN H H 8.357 0.005 1 153 27 24 GLN CA C 52.863 0.010 1 154 27 24 GLN CB C 29.501 0.000 1 155 27 24 GLN N N 117.282 0.028 1 156 28 25 PRO HA H 4.416 0.007 1 157 28 25 PRO C C 175.639 0.000 1 158 28 25 PRO CA C 63.690 0.053 1 159 28 25 PRO CB C 32.074 0.024 1 160 28 25 PRO CG C 27.456 0.000 1 161 28 25 PRO CD C 50.685 0.000 1 162 29 26 ALA H H 8.921 0.003 1 163 29 26 ALA HA H 5.059 0.010 1 164 29 26 ALA HB H 1.440 0.006 1 165 29 26 ALA CA C 49.485 0.145 1 166 29 26 ALA CB C 19.405 0.126 1 167 29 26 ALA N N 129.535 0.064 1 168 30 27 PRO HA H 4.350 0.009 1 169 30 27 PRO HB2 H 1.943 0.000 2 170 30 27 PRO HB3 H 2.101 0.000 2 171 30 27 PRO C C 175.009 0.000 1 172 30 27 PRO CA C 61.407 0.086 1 173 30 27 PRO CB C 30.344 0.089 1 174 30 27 PRO CG C 27.685 0.000 1 175 30 27 PRO CD C 50.740 0.000 1 176 31 28 PHE H H 8.890 0.012 1 177 31 28 PHE HA H 4.632 0.003 1 178 31 28 PHE HB2 H 2.438 0.006 2 179 31 28 PHE HB3 H 3.355 0.012 2 180 31 28 PHE C C 175.855 0.000 1 181 31 28 PHE CA C 58.977 0.072 1 182 31 28 PHE CB C 40.225 0.089 1 183 31 28 PHE N N 124.039 0.070 1 184 32 29 TYR H H 8.850 0.009 1 185 32 29 TYR HA H 4.456 0.004 1 186 32 29 TYR HB2 H 2.273 0.006 2 187 32 29 TYR HB3 H 2.902 0.008 2 188 32 29 TYR C C 172.767 0.000 1 189 32 29 TYR CA C 59.719 0.084 1 190 32 29 TYR CB C 41.174 0.086 1 191 32 29 TYR N N 118.733 0.062 1 192 33 30 LEU H H 7.608 0.003 1 193 33 30 LEU HA H 5.193 0.007 1 194 33 30 LEU HB2 H 1.339 0.021 2 195 33 30 LEU HB3 H 1.598 0.010 2 196 33 30 LEU C C 177.341 0.000 1 197 33 30 LEU CA C 53.602 0.081 1 198 33 30 LEU CB C 44.392 0.068 1 199 33 30 LEU N N 110.782 0.040 1 200 34 31 THR H H 8.225 0.005 1 201 34 31 THR HA H 5.035 0.013 1 202 34 31 THR HB H 4.303 0.011 1 203 34 31 THR HG2 H 0.928 0.010 1 204 34 31 THR C C 175.475 0.000 1 205 34 31 THR CA C 59.393 0.049 1 206 34 31 THR CB C 70.705 0.045 1 207 34 31 THR CG2 C 22.677 0.022 1 208 34 31 THR N N 111.683 0.049 1 209 35 32 ALA H H 8.626 0.011 1 210 35 32 ALA HA H 4.056 0.006 1 211 35 32 ALA HB H 1.293 0.005 1 212 35 32 ALA C C 176.807 0.000 1 213 35 32 ALA CA C 54.552 0.098 1 214 35 32 ALA CB C 18.690 0.122 1 215 35 32 ALA N N 120.015 0.019 1 216 36 33 ASP H H 8.574 0.003 1 217 36 33 ASP HA H 4.433 0.003 1 218 36 33 ASP HB2 H 2.560 0.030 2 219 36 33 ASP HB3 H 2.678 0.086 2 220 36 33 ASP C C 176.630 0.000 1 221 36 33 ASP CA C 53.223 0.099 1 222 36 33 ASP CB C 40.630 0.086 1 223 36 33 ASP N N 111.832 0.026 1 224 37 34 MET H H 7.434 0.004 1 225 37 34 MET HA H 3.635 0.003 1 226 37 34 MET HB2 H 1.863 0.008 2 227 37 34 MET HB3 H 2.046 0.013 2 228 37 34 MET C C 176.285 0.000 1 229 37 34 MET CA C 58.007 0.108 1 230 37 34 MET CB C 33.226 0.145 1 231 37 34 MET N N 121.485 0.037 1 232 38 35 PHE H H 8.569 0.006 1 233 38 35 PHE HA H 4.317 0.005 1 234 38 35 PHE HB2 H 3.085 0.008 2 235 38 35 PHE HB3 H 3.222 0.007 2 236 38 35 PHE C C 176.148 0.000 1 237 38 35 PHE CA C 57.508 0.109 1 238 38 35 PHE CB C 36.268 0.080 1 239 38 35 PHE N N 114.105 0.042 1 240 39 36 GLY H H 8.085 0.005 1 241 39 36 GLY HA2 H 4.208 0.009 2 242 39 36 GLY HA3 H 3.757 0.030 2 243 39 36 GLY C C 174.453 0.000 1 244 39 36 GLY CA C 45.561 0.185 1 245 39 36 GLY N N 106.048 0.041 1 246 40 37 GLY H H 8.093 0.049 1 247 40 37 GLY HA2 H 4.362 0.003 2 248 40 37 GLY HA3 H 4.103 0.011 2 249 40 37 GLY C C 173.243 0.000 1 250 40 37 GLY CA C 44.923 0.099 1 251 40 37 GLY N N 112.612 0.027 1 252 41 38 LEU H H 8.842 0.005 1 253 41 38 LEU HA H 5.060 0.007 1 254 41 38 LEU HB2 H 1.211 0.007 2 255 41 38 LEU HB3 H 2.097 0.007 2 256 41 38 LEU C C 176.830 0.000 1 257 41 38 LEU CA C 51.221 0.047 1 258 41 38 LEU CB C 46.362 0.074 1 259 41 38 LEU N N 126.809 0.049 1 260 42 39 PRO HA H 4.594 0.010 1 261 42 39 PRO HB2 H 1.941 0.006 2 262 42 39 PRO HB3 H 2.190 0.016 2 263 42 39 PRO HG2 H 1.570 0.004 2 264 42 39 PRO HG3 H 2.362 0.000 2 265 42 39 PRO C C 175.220 0.000 1 266 42 39 PRO CA C 62.941 0.123 1 267 42 39 PRO CB C 32.369 0.059 1 268 42 39 PRO CG C 26.358 0.000 1 269 42 39 PRO CD C 49.953 0.000 1 270 43 40 VAL H H 6.603 0.003 1 271 43 40 VAL HA H 5.077 0.023 1 272 43 40 VAL HB H 2.123 0.010 1 273 43 40 VAL HG1 H 0.367 0.058 1 274 43 40 VAL HG2 H 0.672 0.065 1 275 43 40 VAL C C 172.756 0.000 1 276 43 40 VAL CA C 57.603 0.089 1 277 43 40 VAL CB C 35.514 0.104 1 278 43 40 VAL CG1 C 16.882 0.099 2 279 43 40 VAL CG2 C 22.912 0.098 2 280 43 40 VAL N N 107.141 0.032 1 281 44 41 GLN H H 8.227 0.004 1 282 44 41 GLN HA H 4.556 0.008 1 283 44 41 GLN HB2 H 2.111 0.001 2 284 44 41 GLN HB3 H 2.577 0.000 2 285 44 41 GLN C C 174.249 0.000 1 286 44 41 GLN CA C 54.725 0.046 1 287 44 41 GLN CB C 33.901 0.053 1 288 44 41 GLN CG C 35.479 0.000 1 289 44 41 GLN N N 111.065 0.041 1 290 45 42 LEU H H 9.311 0.005 1 291 45 42 LEU HA H 5.217 0.020 1 292 45 42 LEU HB2 H 1.273 0.008 2 293 45 42 LEU HB3 H 1.501 0.008 2 294 45 42 LEU HG H 1.328 0.008 1 295 45 42 LEU HD1 H 0.224 0.007 1 296 45 42 LEU HD2 H 0.311 0.020 1 297 45 42 LEU C C 173.169 0.000 1 298 45 42 LEU CA C 56.181 0.066 1 299 45 42 LEU CB C 47.496 0.091 1 300 45 42 LEU CG C 28.188 0.076 1 301 45 42 LEU CD1 C 26.237 0.178 2 302 45 42 LEU CD2 C 26.055 0.000 2 303 45 42 LEU N N 124.117 0.030 1 304 46 43 ALA H H 8.788 0.006 1 305 46 43 ALA HA H 5.064 0.004 1 306 46 43 ALA HB H -0.042 0.003 1 307 46 43 ALA C C 175.959 0.000 1 308 46 43 ALA CA C 49.811 0.055 1 309 46 43 ALA CB C 20.611 0.108 1 310 46 43 ALA N N 131.915 0.077 1 311 47 44 GLY H H 7.985 0.005 1 312 47 44 GLY CA C 45.457 0.027 1 313 47 44 GLY N N 103.906 0.005 1 314 48 45 GLY H H 7.020 0.010 1 315 48 45 GLY HA2 H 4.371 0.000 2 316 48 45 GLY HA3 H 4.109 0.005 2 317 48 45 GLY C C 180.732 0.000 1 318 48 45 GLY CA C 45.645 0.037 1 319 48 45 GLY N N 103.283 0.015 1 320 49 46 GLU H H 8.279 0.005 1 321 49 46 GLU HA H 4.044 0.002 1 322 49 46 GLU HB2 H 1.290 0.006 2 323 49 46 GLU HB3 H 2.087 0.004 2 324 49 46 GLU C C 180.063 0.000 1 325 49 46 GLU CA C 55.983 0.062 1 326 49 46 GLU CB C 29.754 0.113 1 327 49 46 GLU CG C 36.322 0.082 1 328 49 46 GLU N N 124.759 0.043 1 329 50 47 LEU H H 8.402 0.007 1 330 50 47 LEU HA H 4.242 0.010 1 331 50 47 LEU HB2 H 1.214 0.009 2 332 50 47 LEU HB3 H 1.848 0.025 2 333 50 47 LEU HG H 0.594 0.003 1 334 50 47 LEU HD1 H 0.593 0.000 1 335 50 47 LEU HD2 H 0.864 0.009 1 336 50 47 LEU C C 179.296 0.000 1 337 50 47 LEU CA C 55.919 0.052 1 338 50 47 LEU CB C 43.675 0.105 1 339 50 47 LEU CG C 25.061 0.128 1 340 50 47 LEU CD1 C 24.985 0.000 2 341 50 47 LEU CD2 C 21.588 0.106 2 342 50 47 LEU N N 120.296 0.048 1 343 51 48 SER H H 8.569 0.003 1 344 51 48 SER HA H 3.950 0.005 1 345 51 48 SER HB2 H 3.997 0.009 2 346 51 48 SER C C 177.066 0.000 1 347 51 48 SER CA C 63.612 0.083 1 348 51 48 SER CB C 61.591 0.043 1 349 51 48 SER N N 117.219 0.037 1 350 52 49 THR H H 7.862 0.009 1 351 52 49 THR HA H 4.567 0.016 1 352 52 49 THR HB H 4.497 0.003 1 353 52 49 THR HG2 H 1.263 0.002 1 354 52 49 THR C C 175.226 0.000 1 355 52 49 THR CA C 62.104 0.091 1 356 52 49 THR CB C 69.109 0.113 1 357 52 49 THR CG2 C 21.446 0.247 1 358 52 49 THR N N 110.195 0.032 1 359 53 50 LEU H H 7.885 0.004 1 360 53 50 LEU HA H 4.516 0.003 1 361 53 50 LEU HD1 H 0.890 0.005 2 362 53 50 LEU HD2 H 0.800 0.012 2 363 53 50 LEU C C 177.013 0.000 1 364 53 50 LEU CA C 54.203 0.067 1 365 53 50 LEU CB C 42.772 0.052 1 366 53 50 LEU CD1 C 25.725 0.054 2 367 53 50 LEU CD2 C 23.029 0.080 2 368 53 50 LEU N N 121.682 0.042 1 369 54 51 VAL H H 7.274 0.003 1 370 54 51 VAL HA H 3.246 0.008 1 371 54 51 VAL HB H 1.951 0.013 1 372 54 51 VAL HG1 H 0.778 0.007 2 373 54 51 VAL HG2 H 0.954 0.007 2 374 54 51 VAL C C 178.182 0.000 1 375 54 51 VAL CA C 65.425 0.105 1 376 54 51 VAL CB C 31.014 0.117 1 377 54 51 VAL CG1 C 21.252 0.026 2 378 54 51 VAL CG2 C 22.377 0.115 2 379 54 51 VAL N N 121.756 0.041 1 380 55 52 GLY H H 8.694 0.010 1 381 55 52 GLY HA2 H 4.130 0.013 2 382 55 52 GLY HA3 H 3.730 0.012 2 383 55 52 GLY C C 173.554 0.000 1 384 55 52 GLY CA C 46.277 0.032 1 385 55 52 GLY N N 115.042 0.139 1 386 56 53 LYS H H 7.974 0.004 1 387 56 53 LYS CA C 52.611 0.008 1 388 56 53 LYS CB C 33.594 0.000 1 389 56 53 LYS N N 122.535 0.039 1 390 58 55 VAL HA H 4.164 0.006 1 391 58 55 VAL HB H 2.159 0.000 1 392 58 55 VAL HG1 H 0.455 0.003 2 393 58 55 VAL HG2 H 0.107 0.004 2 394 58 55 VAL C C 176.447 0.000 1 395 58 55 VAL CA C 61.906 0.146 1 396 58 55 VAL CB C 31.518 0.000 1 397 58 55 VAL CG1 C 21.308 0.056 2 398 58 55 VAL CG2 C 17.638 0.121 2 399 59 56 ALA H H 7.953 0.006 1 400 59 56 ALA HA H 4.152 0.006 1 401 59 56 ALA HB H 0.377 0.005 1 402 59 56 ALA C C 177.377 0.000 1 403 59 56 ALA CA C 52.374 0.000 1 404 59 56 ALA CB C 19.283 0.000 1 405 59 56 ALA N N 121.088 0.006 1 406 60 57 ALA H H 8.235 0.001 1 407 60 57 ALA HA H 4.528 0.003 1 408 60 57 ALA HB H 1.351 0.000 1 409 60 57 ALA CA C 50.481 0.007 1 410 60 57 ALA CB C 17.332 0.013 1 411 60 57 ALA N N 121.204 0.037 1 412 61 58 PRO CA C 61.545 0.000 1 413 61 58 PRO CB C 35.052 0.000 1 414 62 59 HIS H H 8.828 0.003 1 415 62 59 HIS HA H 5.074 0.007 1 416 62 59 HIS HB2 H 2.784 0.009 2 417 62 59 HIS HB3 H 3.237 0.005 2 418 62 59 HIS CA C 54.949 0.113 1 419 62 59 HIS CB C 31.518 0.071 1 420 62 59 HIS N N 127.101 0.042 1 421 63 60 THR H H 8.430 0.003 1 422 63 60 THR HA H 4.880 0.106 1 423 63 60 THR HB H 3.940 0.004 1 424 63 60 THR HG2 H 0.901 0.001 1 425 63 60 THR C C 173.351 0.000 1 426 63 60 THR CA C 58.903 0.213 1 427 63 60 THR CB C 71.073 0.117 1 428 63 60 THR CG2 C 21.247 0.000 1 429 63 60 THR N N 109.104 0.016 1 430 64 61 HIS H H 8.857 0.028 1 431 64 61 HIS HA H 5.418 0.003 1 432 64 61 HIS HB2 H 3.077 0.007 2 433 64 61 HIS HB3 H 3.205 0.013 2 434 64 61 HIS C C 174.329 0.000 1 435 64 61 HIS CA C 53.188 0.053 1 436 64 61 HIS CB C 31.440 0.021 1 437 64 61 HIS N N 115.899 0.033 1 438 65 62 PRO HA H 4.599 0.005 1 439 65 62 PRO HB2 H 2.119 0.007 2 440 65 62 PRO HB3 H 2.579 0.003 2 441 65 62 PRO HG2 H 1.935 0.002 2 442 65 62 PRO HG3 H 1.984 0.000 2 443 65 62 PRO HD2 H 3.517 0.000 2 444 65 62 PRO HD3 H 3.624 0.000 2 445 65 62 PRO C C 177.796 0.000 1 446 65 62 PRO CA C 62.465 0.053 1 447 65 62 PRO CB C 34.864 0.100 1 448 65 62 PRO CG C 24.991 0.109 1 449 65 62 PRO CD C 50.395 0.083 1 450 67 64 ASP H H 9.548 0.004 1 451 67 64 ASP CA C 58.309 0.000 1 452 67 64 ASP CB C 39.772 0.000 1 453 67 64 ASP N N 123.859 0.042 1 454 69 66 LEU H H 7.868 0.011 1 455 69 66 LEU N N 128.118 0.050 1 456 70 67 TYR HA H 4.346 0.000 1 457 70 67 TYR HB2 H 2.517 0.000 2 458 70 67 TYR C C 174.463 0.000 1 459 70 67 TYR CA C 57.780 0.032 1 460 70 67 TYR CB C 39.047 0.000 1 461 71 68 LEU H H 9.100 0.003 1 462 71 68 LEU HA H 4.998 0.005 1 463 71 68 LEU HB2 H 1.069 0.006 2 464 71 68 LEU HB3 H 1.796 0.007 2 465 71 68 LEU C C 172.687 0.000 1 466 71 68 LEU CA C 53.554 0.069 1 467 71 68 LEU CB C 44.783 0.142 1 468 71 68 LEU N N 124.133 0.066 1 469 72 69 LEU H H 9.004 0.108 1 470 72 69 LEU HA H 5.319 0.006 1 471 72 69 LEU HB2 H 0.860 0.012 2 472 72 69 LEU HB3 H 1.866 0.007 2 473 72 69 LEU C C 174.631 0.000 1 474 72 69 LEU CA C 53.128 0.085 1 475 72 69 LEU CB C 45.857 0.092 1 476 72 69 LEU N N 130.364 0.076 1 477 73 70 VAL H H 8.567 0.003 1 478 73 70 VAL HA H 4.752 0.006 1 479 73 70 VAL HB H 1.951 0.009 1 480 73 70 VAL HG1 H 0.430 0.001 2 481 73 70 VAL HG2 H 0.347 0.002 2 482 73 70 VAL C C 172.765 0.000 1 483 73 70 VAL CA C 59.444 0.036 1 484 73 70 VAL CB C 36.101 0.086 1 485 73 70 VAL CG1 C 20.958 0.105 2 486 73 70 VAL CG2 C 19.122 0.133 2 487 73 70 VAL N N 117.684 0.051 1 488 74 71 SER H H 7.813 0.007 1 489 74 71 SER CA C 58.302 0.012 1 490 74 71 SER CB C 64.090 0.000 1 491 74 71 SER N N 115.325 0.044 1 492 75 72 PRO HA H 4.044 0.011 1 493 75 72 PRO HB2 H 1.872 0.000 2 494 75 72 PRO HB3 H 2.267 0.000 2 495 75 72 PRO C C 176.848 0.000 1 496 75 72 PRO CA C 66.782 0.096 1 497 75 72 PRO CB C 32.564 0.051 1 498 75 72 PRO CG C 28.270 0.000 1 499 75 72 PRO CD C 50.180 0.000 1 500 76 73 ASN H H 9.912 0.003 1 501 76 73 ASN HA H 4.992 0.014 1 502 76 73 ASN HB2 H 2.378 0.002 2 503 76 73 ASN HB3 H 2.978 0.016 2 504 76 73 ASN C C 175.364 0.000 1 505 76 73 ASN CA C 52.058 0.069 1 506 76 73 ASN CB C 40.948 0.074 1 507 76 73 ASN N N 114.850 0.037 1 508 77 74 LYS H H 9.005 0.006 1 509 77 74 LYS HA H 4.079 0.006 1 510 77 74 LYS HB2 H 1.854 0.005 2 511 77 74 LYS HB3 H 1.946 0.001 2 512 77 74 LYS HG2 H 1.450 0.002 2 513 77 74 LYS HG3 H 1.721 0.006 2 514 77 74 LYS HD2 H 1.819 0.013 2 515 77 74 LYS HD3 H 1.874 0.006 2 516 77 74 LYS HE2 H 3.143 0.008 2 517 77 74 LYS HE3 H 3.171 0.013 2 518 77 74 LYS C C 177.810 0.000 1 519 77 74 LYS CA C 58.848 0.083 1 520 77 74 LYS CB C 32.097 0.070 1 521 77 74 LYS CG C 25.182 0.052 1 522 77 74 LYS CD C 29.703 0.086 1 523 77 74 LYS CE C 42.434 0.084 1 524 77 74 LYS N N 126.484 0.063 1 525 78 75 GLY H H 8.959 0.007 1 526 78 75 GLY HA2 H 4.124 0.004 2 527 78 75 GLY HA3 H 3.743 0.004 2 528 78 75 GLY C C 174.281 0.000 1 529 78 75 GLY CA C 45.873 0.076 1 530 78 75 GLY N N 116.622 0.012 1 531 79 76 GLY H H 8.046 0.003 1 532 79 76 GLY HA2 H 3.905 0.061 2 533 79 76 GLY HA3 H 3.798 0.032 2 534 79 76 GLY C C 172.881 0.000 1 535 79 76 GLY CA C 45.413 0.043 1 536 79 76 GLY N N 106.787 0.024 1 537 80 77 ALA H H 7.816 0.004 1 538 80 77 ALA HA H 4.931 0.007 1 539 80 77 ALA HB H 1.394 0.005 1 540 80 77 ALA C C 174.369 0.000 1 541 80 77 ALA CA C 50.433 0.081 1 542 80 77 ALA CB C 21.868 0.092 1 543 80 77 ALA N N 121.502 0.212 1 544 81 78 ARG H H 8.883 0.006 1 545 81 78 ARG HA H 5.498 0.006 1 546 81 78 ARG C C 176.026 0.000 1 547 81 78 ARG CA C 54.723 0.077 1 548 81 78 ARG CB C 35.618 0.077 1 549 81 78 ARG CG C 27.885 0.083 1 550 81 78 ARG CD C 43.463 0.069 1 551 81 78 ARG N N 120.816 0.033 1 552 82 79 ILE H H 9.021 0.005 1 553 82 79 ILE HA H 5.338 0.007 1 554 82 79 ILE HB H 1.989 0.003 1 555 82 79 ILE HD1 H 0.343 0.005 1 556 82 79 ILE C C 172.764 0.000 1 557 82 79 ILE CA C 58.598 0.087 1 558 82 79 ILE CB C 41.430 0.071 1 559 82 79 ILE CG1 C 25.337 0.033 1 560 82 79 ILE CG2 C 17.072 0.004 1 561 82 79 ILE CD1 C 12.655 0.132 1 562 82 79 ILE N N 117.809 0.041 1 563 83 80 GLU H H 9.475 0.009 1 564 83 80 GLU HA H 5.253 0.000 1 565 83 80 GLU C C 175.841 0.000 1 566 83 80 GLU CA C 54.114 0.012 1 567 83 80 GLU CB C 33.568 0.000 1 568 83 80 GLU N N 121.720 0.047 1 569 84 81 VAL H H 9.677 0.009 1 570 84 81 VAL HA H 4.929 0.000 1 571 84 81 VAL HB H 1.925 0.000 1 572 84 81 VAL C C 175.679 0.000 1 573 84 81 VAL CA C 61.437 0.008 1 574 84 81 VAL CB C 34.847 0.000 1 575 84 81 VAL N N 128.293 0.042 1 576 85 82 GLN H H 8.824 0.009 1 577 85 82 GLN HA H 5.129 0.008 1 578 85 82 GLN HB2 H 2.021 0.009 2 579 85 82 GLN C C 175.066 0.000 1 580 85 82 GLN CA C 54.477 0.072 1 581 85 82 GLN CB C 29.757 0.104 1 582 85 82 GLN N N 127.361 0.064 1 583 86 83 LEU H H 9.070 0.010 1 584 86 83 LEU HA H 5.047 0.002 1 585 86 83 LEU HB2 H 1.334 0.002 2 586 86 83 LEU HB3 H 1.942 0.000 2 587 86 83 LEU C C 175.885 0.000 1 588 86 83 LEU CA C 54.373 0.140 1 589 86 83 LEU CB C 45.227 0.071 1 590 86 83 LEU N N 124.895 0.041 1 591 87 84 ASP H H 9.559 0.007 1 592 87 84 ASP HA H 4.449 0.006 1 593 87 84 ASP HB2 H 2.666 0.004 2 594 87 84 ASP HB3 H 3.010 0.003 2 595 87 84 ASP C C 175.771 0.000 1 596 87 84 ASP CA C 56.152 0.111 1 597 87 84 ASP CB C 40.491 0.099 1 598 87 84 ASP N N 128.266 0.082 1 599 88 85 GLY H H 8.729 0.003 1 600 88 85 GLY HA2 H 3.638 0.003 2 601 88 85 GLY HA3 H 4.185 0.007 2 602 88 85 GLY C C 174.091 0.000 1 603 88 85 GLY CA C 45.661 0.088 1 604 88 85 GLY N N 103.536 0.052 1 605 89 86 ARG H H 7.886 0.006 1 606 89 86 ARG HA H 4.579 0.003 1 607 89 86 ARG HB2 H 1.740 0.020 2 608 89 86 ARG HB3 H 1.911 0.006 2 609 89 86 ARG HG2 H 1.556 0.018 2 610 89 86 ARG HG3 H 1.672 0.006 2 611 89 86 ARG HD2 H 3.290 0.000 2 612 89 86 ARG HD3 H 3.307 0.000 2 613 89 86 ARG C C 174.490 0.000 1 614 89 86 ARG CA C 54.780 0.095 1 615 89 86 ARG CB C 32.571 0.090 1 616 89 86 ARG CG C 27.270 0.138 1 617 89 86 ARG CD C 43.571 0.062 1 618 89 86 ARG N N 121.008 0.038 1 619 90 87 ARG H H 8.212 0.005 1 620 90 87 ARG HA H 4.946 0.002 1 621 90 87 ARG C C 175.090 0.000 1 622 90 87 ARG CA C 55.218 0.103 1 623 90 87 ARG CB C 32.397 0.044 1 624 90 87 ARG CG C 27.847 0.000 1 625 90 87 ARG CD C 43.114 0.000 1 626 90 87 ARG N N 120.709 0.040 1 627 91 88 HIS H H 8.965 0.007 1 628 91 88 HIS C C 174.105 0.000 1 629 91 88 HIS CA C 55.188 0.037 1 630 91 88 HIS CB C 34.140 0.011 1 631 91 88 HIS N N 122.781 0.100 1 632 92 89 GLU H H 8.943 0.004 1 633 92 89 GLU HA H 5.246 0.004 1 634 92 89 GLU HB2 H 1.921 0.007 2 635 92 89 GLU HG2 H 1.982 0.004 2 636 92 89 GLU HG3 H 2.215 0.005 2 637 92 89 GLU C C 175.139 0.000 1 638 92 89 GLU CA C 55.840 0.095 1 639 92 89 GLU CB C 32.301 0.096 1 640 92 89 GLU CG C 37.316 0.115 1 641 92 89 GLU N N 123.171 0.099 1 642 93 90 LEU H H 9.004 0.013 1 643 93 90 LEU HA H 4.754 0.008 1 644 93 90 LEU HB2 H 1.333 0.010 2 645 93 90 LEU C C 173.950 0.000 1 646 93 90 LEU CA C 53.863 0.061 1 647 93 90 LEU CB C 45.858 0.112 1 648 93 90 LEU N N 124.660 0.065 1 649 94 91 LEU H H 8.497 0.006 1 650 94 91 LEU HA H 5.159 0.005 1 651 94 91 LEU HB2 H 1.592 0.010 2 652 94 91 LEU HB3 H 1.673 0.018 2 653 94 91 LEU C C 176.695 0.000 1 654 94 91 LEU CA C 52.980 0.101 1 655 94 91 LEU CB C 45.593 0.092 1 656 94 91 LEU N N 124.530 0.052 1 657 95 92 SER H H 8.572 0.007 1 658 95 92 SER HA H 4.200 0.009 1 659 95 92 SER HB2 H 3.730 0.011 2 660 95 92 SER HB3 H 4.012 0.007 2 661 95 92 SER C C 173.011 0.000 1 662 95 92 SER CA C 56.296 0.074 1 663 95 92 SER CB C 62.776 0.033 1 664 95 92 SER N N 116.031 0.047 1 665 96 93 PRO HA H 5.567 0.005 1 666 96 93 PRO HB2 H 2.092 0.010 2 667 96 93 PRO HB3 H 2.815 0.014 2 668 96 93 PRO HG2 H 2.239 0.006 2 669 96 93 PRO HG3 H 2.386 0.008 2 670 96 93 PRO HD2 H 3.843 0.006 2 671 96 93 PRO HD3 H 4.056 0.006 2 672 96 93 PRO C C 174.865 0.000 1 673 96 93 PRO CA C 61.736 0.094 1 674 96 93 PRO CB C 34.395 0.082 1 675 96 93 PRO CG C 25.132 0.138 1 676 96 93 PRO CD C 50.738 0.053 1 677 97 94 ALA H H 8.812 0.005 1 678 97 94 ALA HA H 5.057 0.015 1 679 97 94 ALA HB H 1.537 0.008 1 680 97 94 ALA C C 175.036 0.000 1 681 97 94 ALA CA C 52.360 0.064 1 682 97 94 ALA CB C 24.541 0.073 1 683 97 94 ALA N N 121.074 0.043 1 684 98 95 VAL H H 8.289 0.006 1 685 98 95 VAL HA H 5.805 0.007 1 686 98 95 VAL HB H 2.051 0.005 1 687 98 95 VAL HG1 H 1.145 0.010 2 688 98 95 VAL HG2 H 1.184 0.003 2 689 98 95 VAL C C 173.550 0.000 1 690 98 95 VAL CA C 59.419 0.099 1 691 98 95 VAL CB C 36.052 0.100 1 692 98 95 VAL CG1 C 22.774 0.142 2 693 98 95 VAL CG2 C 21.743 0.107 2 694 98 95 VAL N N 116.544 0.022 1 695 99 96 MET H H 8.715 0.010 1 696 99 96 MET HA H 5.553 0.007 1 697 99 96 MET HB2 H 1.786 0.006 2 698 99 96 MET HB3 H 1.981 0.015 2 699 99 96 MET HG2 H 2.171 0.004 2 700 99 96 MET HG3 H 2.384 0.003 2 701 99 96 MET C C 173.634 0.000 1 702 99 96 MET CA C 53.632 0.085 1 703 99 96 MET CB C 38.515 0.067 1 704 99 96 MET CG C 32.611 0.116 1 705 99 96 MET N N 125.895 0.062 1 706 100 97 ARG H H 8.150 0.004 1 707 100 97 ARG HA H 4.925 0.000 1 708 100 97 ARG HB2 H 1.522 0.002 2 709 100 97 ARG C C 173.060 0.000 1 710 100 97 ARG CA C 55.330 0.082 1 711 100 97 ARG CB C 30.288 0.000 1 712 100 97 ARG N N 126.246 0.075 1 713 101 98 ILE H H 9.002 0.006 1 714 101 98 ILE N N 123.073 0.059 1 715 102 99 PRO HA H 4.093 0.009 1 716 102 99 PRO C C 175.956 0.000 1 717 102 99 PRO CA C 62.691 0.158 1 718 102 99 PRO CB C 32.390 0.026 1 719 102 99 PRO CG C 27.525 0.000 1 720 102 99 PRO CD C 51.292 0.000 1 721 103 100 ALA H H 8.740 0.005 1 722 103 100 ALA HA H 3.961 0.005 1 723 103 100 ALA HB H 1.088 0.001 1 724 103 100 ALA CA C 53.549 0.103 1 725 103 100 ALA CB C 18.695 0.116 1 726 103 100 ALA N N 124.872 0.080 1 727 104 101 GLY H H 8.262 0.007 1 728 104 101 GLY C C 174.163 0.000 1 729 104 101 GLY CA C 45.452 0.035 1 730 104 101 GLY N N 111.717 0.051 1 731 105 102 SER H H 8.037 0.005 1 732 105 102 SER HA H 4.505 0.005 1 733 105 102 SER HB2 H 3.703 0.193 2 734 105 102 SER HB3 H 4.514 0.000 2 735 105 102 SER C C 174.083 0.000 1 736 105 102 SER CA C 58.614 0.386 1 737 105 102 SER CB C 64.018 0.221 1 738 105 102 SER N N 116.511 0.070 1 739 106 103 GLU H H 8.348 0.083 1 740 106 103 GLU CA C 53.549 0.022 1 741 106 103 GLU CB C 31.593 0.000 1 742 106 103 GLU N N 121.836 0.053 1 743 108 105 CYS CA C 57.684 0.018 1 744 108 105 CYS CB C 32.167 0.030 1 745 109 106 PHE H H 9.103 0.006 1 746 109 106 PHE CA C 55.415 0.054 1 747 109 106 PHE CB C 41.327 0.000 1 748 109 106 PHE N N 123.526 0.074 1 749 110 107 LEU H H 7.962 0.000 1 750 110 107 LEU CA C 53.898 0.000 1 751 110 107 LEU N N 123.783 0.000 1 752 111 108 THR H H 9.040 0.008 1 753 111 108 THR HA H 4.114 0.006 1 754 111 108 THR HB H 4.100 0.006 1 755 111 108 THR HG2 H 1.077 0.007 1 756 111 108 THR C C 173.711 0.000 1 757 111 108 THR CA C 65.951 0.104 1 758 111 108 THR CB C 67.529 0.075 1 759 111 108 THR CG2 C 22.720 0.064 1 760 111 108 THR N N 125.930 0.072 1 761 112 109 LEU H H 8.827 0.009 1 762 112 109 LEU HA H 4.532 0.009 1 763 112 109 LEU HB2 H 1.493 0.010 2 764 112 109 LEU HB3 H 1.625 0.004 2 765 112 109 LEU C C 176.879 0.000 1 766 112 109 LEU CA C 55.731 0.054 1 767 112 109 LEU CB C 42.476 0.078 1 768 112 109 LEU N N 128.629 0.074 1 769 113 110 GLU H H 8.041 0.004 1 770 113 110 GLU HA H 4.326 0.005 1 771 113 110 GLU HB2 H 1.873 0.005 2 772 113 110 GLU HB3 H 1.983 0.004 2 773 113 110 GLU HG2 H 2.127 0.010 2 774 113 110 GLU HG3 H 2.186 0.006 2 775 113 110 GLU C C 174.030 0.000 1 776 113 110 GLU CA C 55.961 0.084 1 777 113 110 GLU CB C 33.532 0.102 1 778 113 110 GLU CG C 36.292 0.089 1 779 113 110 GLU N N 117.734 0.028 1 780 114 111 ALA H H 8.962 0.005 1 781 114 111 ALA HA H 4.758 0.004 1 782 114 111 ALA HB H 1.029 0.009 1 783 114 111 ALA C C 174.291 0.000 1 784 114 111 ALA CA C 53.146 0.023 1 785 114 111 ALA CB C 21.787 0.076 1 786 114 111 ALA N N 124.618 0.027 1 787 115 112 GLU H H 7.712 0.003 1 788 115 112 GLU HA H 4.617 0.003 1 789 115 112 GLU HB2 H 1.952 0.000 2 790 115 112 GLU HB3 H 2.406 0.000 2 791 115 112 GLU HG2 H 1.912 0.000 2 792 115 112 GLU HG3 H 2.086 0.000 2 793 115 112 GLU C C 176.281 0.000 1 794 115 112 GLU CA C 53.950 0.092 1 795 115 112 GLU CB C 30.340 0.105 1 796 115 112 GLU CG C 34.635 0.011 1 797 115 112 GLU N N 121.656 0.026 1 798 116 113 VAL H H 8.615 0.006 1 799 116 113 VAL HA H 3.837 0.008 1 800 116 113 VAL HB H 1.896 0.009 1 801 116 113 VAL HG1 H 0.849 0.006 2 802 116 113 VAL HG2 H 1.087 0.007 2 803 116 113 VAL C C 177.266 0.000 1 804 116 113 VAL CA C 65.181 0.099 1 805 116 113 VAL CB C 31.401 0.118 1 806 116 113 VAL CG1 C 22.168 0.119 2 807 116 113 VAL CG2 C 21.064 0.113 2 808 116 113 VAL N N 123.681 0.039 1 809 117 114 GLY H H 9.862 0.009 1 810 117 114 GLY HA2 H 4.372 0.010 2 811 117 114 GLY HA3 H 3.587 0.018 2 812 117 114 GLY C C 172.791 0.000 1 813 117 114 GLY CA C 46.236 0.096 1 814 117 114 GLY N N 113.924 0.025 1 815 118 115 SER H H 7.663 0.006 1 816 118 115 SER HA H 5.105 0.010 1 817 118 115 SER HB2 H 3.789 0.000 2 818 118 115 SER HB3 H 4.524 0.000 2 819 118 115 SER C C 173.303 0.000 1 820 118 115 SER CA C 58.327 0.063 1 821 118 115 SER CB C 64.530 0.151 1 822 118 115 SER N N 117.148 0.051 1 823 119 116 TYR H H 9.171 0.012 1 824 119 116 TYR HA H 4.875 0.007 1 825 119 116 TYR HB2 H 1.283 0.008 2 826 119 116 TYR HB3 H 1.920 0.007 2 827 119 116 TYR C C 174.706 0.000 1 828 119 116 TYR CA C 57.261 0.087 1 829 119 116 TYR CB C 43.716 0.075 1 830 119 116 TYR N N 122.365 0.035 1 831 120 117 CYS H H 7.122 0.025 1 832 120 117 CYS HA H 4.363 0.000 1 833 120 117 CYS HB2 H 2.073 0.000 2 834 120 117 CYS HB3 H 2.642 0.000 2 835 120 117 CYS C C 174.200 0.000 1 836 120 117 CYS CA C 55.321 0.080 1 837 120 117 CYS CB C 29.240 0.046 1 838 120 117 CYS N N 115.516 0.054 1 839 121 118 PHE H H 9.378 0.007 1 840 121 118 PHE HA H 5.513 0.004 1 841 121 118 PHE HB2 H 2.493 0.012 2 842 121 118 PHE HB3 H 2.734 0.010 2 843 121 118 PHE C C 174.740 0.000 1 844 121 118 PHE CA C 55.753 0.052 1 845 121 118 PHE CB C 41.035 0.125 1 846 121 118 PHE N N 127.504 0.067 1 847 122 119 GLY H H 9.487 0.006 1 848 122 119 GLY HA2 H 5.413 0.000 2 849 122 119 GLY HA3 H 3.779 0.000 2 850 122 119 GLY C C 173.183 0.000 1 851 122 119 GLY CA C 45.526 0.068 1 852 122 119 GLY N N 111.096 0.026 1 853 123 120 ILE H H 9.859 0.006 1 854 123 120 ILE HA H 4.567 0.005 1 855 123 120 ILE HB H 1.819 0.015 1 856 123 120 ILE HD1 H 0.623 0.008 1 857 123 120 ILE C C 174.497 0.000 1 858 123 120 ILE CA C 60.979 0.074 1 859 123 120 ILE CB C 38.795 0.101 1 860 123 120 ILE CG1 C 28.359 0.120 1 861 123 120 ILE CG2 C 17.042 0.172 1 862 123 120 ILE CD1 C 14.971 0.095 1 863 123 120 ILE N N 128.514 0.040 1 864 124 121 LEU H H 9.056 0.007 1 865 124 121 LEU C C 177.506 0.000 1 866 124 121 LEU CA C 53.773 0.231 1 867 124 121 LEU N N 128.772 0.017 1 868 125 122 LEU H H 8.451 0.008 1 869 125 122 LEU HA H 4.555 0.005 1 870 125 122 LEU HB2 H 1.575 0.003 2 871 125 122 LEU HB3 H 1.882 0.008 2 872 125 122 LEU C C 175.501 0.000 1 873 125 122 LEU CA C 53.196 0.089 1 874 125 122 LEU CB C 38.793 0.106 1 875 125 122 LEU N N 125.080 0.095 1 876 126 123 GLY H H 8.012 0.009 1 877 126 123 GLY HA2 H 4.411 0.009 2 878 126 123 GLY HA3 H 3.947 0.008 2 879 126 123 GLY C C 172.840 0.000 1 880 126 123 GLY CA C 45.376 0.071 1 881 126 123 GLY N N 109.765 0.069 1 882 127 124 ASP H H 8.240 0.005 1 883 127 124 ASP HA H 4.289 0.012 1 884 127 124 ASP HB2 H 2.487 0.007 2 885 127 124 ASP HB3 H 2.799 0.011 2 886 127 124 ASP C C 175.050 0.000 1 887 127 124 ASP CA C 53.631 0.117 1 888 127 124 ASP CB C 40.770 0.093 1 889 127 124 ASP N N 116.548 0.035 1 890 128 125 ARG H H 6.722 0.004 1 891 128 125 ARG HA H 4.496 0.009 1 892 128 125 ARG HB2 H 1.508 0.014 2 893 128 125 ARG HB3 H 1.869 0.010 2 894 128 125 ARG HG2 H 1.637 0.021 2 895 128 125 ARG C C 173.895 0.000 1 896 128 125 ARG CA C 54.948 0.105 1 897 128 125 ARG CB C 33.393 0.083 1 898 128 125 ARG CG C 26.829 0.142 1 899 128 125 ARG CD C 43.500 0.000 1 900 128 125 ARG N N 117.954 0.023 1 901 129 126 LEU H H 7.703 0.006 1 902 129 126 LEU HA H 4.333 0.003 1 903 129 126 LEU HB2 H 1.595 0.005 2 904 129 126 LEU CA C 56.152 0.099 1 905 129 126 LEU CB C 45.432 0.088 1 906 129 126 LEU N N 125.494 0.037 1 stop_ save_